1-(4-bromo-2-chlorophenyl)-3-(3-methylphenyl)propan-2-one

C16H14BrClO — CID 113471183

IUPAC1-(4-bromo-2-chlorophenyl)-3-(3-methylphenyl)propan-2-one
SMILESCc1cccc(CC(=O)Cc2ccc(Br)cc2Cl)c1
InChIInChI=1S/C16H14BrClO/c1-11-3-2-4-12(7-11)8-15(19)9-13-5-6-14(17)10-16(13)18/h2-7,10H,8-9H2,1H3
InChIKeyPNYJKDHLZFUBCY-UHFFFAOYSA-N
MW337.64 g/mol
LogP4.77
Rot. Bonds4

About 1-(4-bromo-2-chlorophenyl)-3-(3-methylphenyl)propan-2-one

1-(4-bromo-2-chlorophenyl)-3-(3-methylphenyl)propan-2-one (PubChem CID 113471183) has the molecular formula C16H14BrClO and a molecular weight of 337.64 g/mol. Its IUPAC name is 1-(4-bromo-2-chlorophenyl)-3-(3-methylphenyl)propan-2-one.

Molecular Properties

Compound Name1-(4-bromo-2-chlorophenyl)-3-(3-methylphenyl)propan-2-one
PubChem CID113471183
Molecular FormulaC16H14BrClO
Molecular Weight337.64 g/mol
Exact Mass335.99
IUPAC Name1-(4-bromo-2-chlorophenyl)-3-(3-methylphenyl)propan-2-one
SMILESCc1cccc(CC(=O)Cc2ccc(Br)cc2Cl)c1
InChIInChI=1S/C16H14BrClO/c1-11-3-2-4-12(7-11)8-15(19)9-13-5-6-14(17)10-16(13)18/h2-7,10H,8-9H2,1H3
InChIKeyPNYJKDHLZFUBCY-UHFFFAOYSA-N
XLogP4.77
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500337.64
LogP ≤ 54.77
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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Related Compounds

1-(4-bromophenyl)-3-(3-methylphenyl)propan-2-one
CID 60798384
1-(3-methylphenyl)-3-phenylpropan-2-one
CID 14882321
1-(4-bromophenyl)sulfanyl-3-(3-methylphenyl)propan-2-one
CID 66057251
1-(2-bromo-5-fluorophenyl)-3-(3-methylphenyl)propan-2-one
CID 62619910
1-(3-bromophenyl)-2-(2-chloro-4-methylphenyl)ethanone
CID 106865689
1-(5-bromo-2-methylphenyl)-2-(3-methylphenyl)ethanone
CID 65306864
1-(2-chloro-4-methylphenyl)-2-(3-methylphenyl)ethanone
CID 106861502
1-(5-bromo-2-chlorophenyl)-2-(2-chloro-4-methylphenyl)ethanone
CID 106865270
2-(4-bromo-2-chlorophenyl)-1-(2,4,6-trimethylphenyl)ethanone
CID 115801958
1-(4-bromo-2-chlorophenyl)-4-(methylamino)butan-2-one
CID 116561127
1-(2-amino-4-bromophenyl)-2-(3-methylphenyl)ethanone
CID 116591838
[3-chloro-4-[3-(3-methylphenyl)-2-oxopropyl]phenyl] 4-(diaminomethylideneamino)benzoate
CID 159968217

Frequently Asked Questions

What is the IUPAC name of 1-(4-bromo-2-chlorophenyl)-3-(3-methylphenyl)propan-2-one?
The IUPAC name of 1-(4-bromo-2-chlorophenyl)-3-(3-methylphenyl)propan-2-one (CID 113471183) is 1-(4-bromo-2-chlorophenyl)-3-(3-methylphenyl)propan-2-one.
What is the SMILES notation for 1-(4-bromo-2-chlorophenyl)-3-(3-methylphenyl)propan-2-one?
The canonical SMILES for 1-(4-bromo-2-chlorophenyl)-3-(3-methylphenyl)propan-2-one is Cc1cccc(CC(=O)Cc2ccc(Br)cc2Cl)c1.
What is the InChIKey of 1-(4-bromo-2-chlorophenyl)-3-(3-methylphenyl)propan-2-one?
The InChIKey is PNYJKDHLZFUBCY-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H14BrClO/c1-11-3-2-4-12(7-11)8-15(19)9-13-5-6-14(17)10-16(13)18/h2-7,10H,8-9H2,1H3.
What are the key properties of 1-(4-bromo-2-chlorophenyl)-3-(3-methylphenyl)propan-2-one?
1-(4-bromo-2-chlorophenyl)-3-(3-methylphenyl)propan-2-one has a molecular weight of 337.64 g/mol, XLogP of 4.77, 4 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-bromo-2-chlorophenyl)-3-(3-methylphenyl)propan-2-one is sourced from PubChem (CID 113471183), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).